MMsINC Database Search


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MMsINC code: MMs01963377

Type: Neutral
Formula: C₁₈H₁₅F₂N₃O

SMILES:

Fc1cc(ccc1F)C(=O)NCCc1[nH]c(nc1)-c1ccccc1

InChI:

InChI=1/C18H15F2N3O/c19-15-7-6-13(10-16(15)20)18(24)21-9-8-14-11-22-17(23-14)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2316 kcal/mol

Physical Properties
Molecular Weight: 327.334 g/mol	logS: -5.39314	SlogP: 3.32737	Reactive groups: 0

Topological Properties
Globularity: 0.0434738	Sterimol/B1: 3.20909	Sterimol/B2: 3.77365	Sterimol/B3: 4.15564
Sterimol/B4: 5.75501	Sterimol/L: 19.8345

Surface and Volume Properties
Accessible surface: 585.874	Positive charged surface: 331.111	Negative charged surface: 254.762	Volume: 300.375
Hydrophobic surface: 513.867	Hydrophilic surface: 72.007

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.